Molecular Physical Chemistry : A Computerbased Approach using Mathematica® and Gaussian
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The work Molecular Physical Chemistry : A Computerbased Approach using Mathematica® and Gaussian represents a distinct intellectual or artistic creation found in Boston University Libraries. This resource is a combination of several types including: Work, Language Material, Books.
The Resource
Molecular Physical Chemistry : A Computerbased Approach using Mathematica® and Gaussian
Resource Information
The work Molecular Physical Chemistry : A Computerbased Approach using Mathematica® and Gaussian represents a distinct intellectual or artistic creation found in Boston University Libraries. This resource is a combination of several types including: Work, Language Material, Books.
 Label
 Molecular Physical Chemistry : A Computerbased Approach using Mathematica® and Gaussian
 Title remainder
 A Computerbased Approach using Mathematica® and Gaussian
 Statement of responsibility
 by José J. C. TeixeiraDias
 Subject

 Heat  Transmission
 Spectrum analysis
 Thermodynamics
 Chemistry
 Chemistry
 Chemistry, Physical and theoretical
 Molecular structure
 Heat engineering
 Engineering Thermodynamics, Heat and Mass Transfer
 Atomic/Molecular Structure and Spectra
 Atomic structure
 Physical Chemistry
 Heat  Transmission
 Heat engineering
 Spectrum analysis
 Thermodynamics
 Electronic resources
 Mass transfer
 Spectroscopy/Spectrometry
 Mass transfer
 Molecular structure
 Atomic structure
 Chemistry, Physical and theoretical
 Chemistry
 Thermodynamics
 Language
 eng
 Summary
 This is the physical chemistry textbook for students with an affinity for computers! It offers basic and advanced knowledge for students in the second year of chemistry masters studies and beyond. In seven chapters, the book presents thermodynamics, chemical kinetics, quantum mechanics and molecular structure (including an introduction to quantum chemical calculations), molecular symmetry and crystals. The application of physicalchemical knowledge and problem solving is demonstrated in a chapter on water, treating both the water molecule as well as water in condensed phases. This book presents the subjects on the basis of examples, exploring and running computer programs (Mathematica®), discussing the results of molecular orbital calculations (performed using Gaussian) on small molecules and turning to suitable reference works to obtain thermodynamic data. Selected Mathematica® codes are explained at the end of each chapter and crossreferenced with the text, enabling students to plot functions, solve equations, fit data, normalize probability functions, manipulate matrices and test physical models. In addition, the book presents clear and stepbystep explanations and provides detailed and complete answers to all exercises. In this way, it creates an active learning environment that can prepare students for pursuing their own research projects. Students who are not yet familiar with Mathematica® or Gaussian will find a valuable introduction to computerbased problem solving in the molecular sciences
 Image bit depth
 0
 LC call number
 QD450882
 Literary form
 non fiction
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